Los Alamos National Laboratory

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Density Functional Theory: Fundamentals, exchange-correlation functionals, calculations.

Equations of State: Thermodynamics, Kinetic Phase Transition models (implementation), Fundamentals, analytical models, EOSPAC (coding).

Multiscale Modeling: Focusing on bridging techniques between methods and codes at different length and time scales.

Verification and Validation: Keeping track of limitations of methods and approaches.




LANL Positions

Scientist 3, XCO-5.




For full publication list see


Ann E. Mattsson

  • Obituary for Walter Kohn (1923-2016)
  • Density functional theory for d- and f-electron materials and compounds
  • Probing off-Hugoniot states in Ta, Cu, and Al to 1000 GPa compression with magnetically driven liner implosions
    • R. W. Lemke, D. H. Dolan, D. G. Dalton, J. L. Brown, K. Tomlinson, G. R. Robertson, M. D. Knudson, E. Harding, A. E. Mattsson, J. H. Carpenter, R. R. Drake, K. Cochrane, B. E. Blue, A. C. Robinson, and T. R. Mattsson
    • Journal of Applied Physics 119, 015904 (2016).
    • Link to JAP (subscription needed)
  • Artificial viscosity: back to the basics
  • Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine
    • Thomas R. Mattsson, Seth Root, Ann E. Mattsson, Luke Shulenburger, Rudolph J. Magyar, and Dawn G. Flicker
    • Physical Review B 90, 184105 (2014).
    • Link to PRB (subscription needed)
  • Using the electron localization function to correct for confinement physics in semi-local density functional theory
  • Atomistic Simulation of Orientation Dependence in Shock-induced Initiation of Pentaerythritol Tetranitrate
  • Fundamental issues in the representation and propagation of uncertain equation of state information in shock hydrodynamics
  • Some Practical Considerations for Density Functional Theory Studies of Chemistry at Metal Surfaces
    • Rudolph J. Magyar, Ann E. Mattsson, and Peter A. Schultz
    • Chapter 6 (pages 163-199) in Metallic Systems: A Quantum Chemist's Perspective
    • Edited by Thomas C. Allison, Orkid Coskuner, and Carlos A. Gonzalez
    • Published May 2011
    • Link to CRC Press
  • Subsystem functionals and the missing ingredient of confinement physics in density functionals
  • Modeling and Simulation of Nuclear Fuel Materials
    • Ram Devanathan, Laurent Van Brutzel, Alain Chartier, Christine Guéneau, Ann E. Mattsson, Veena Tikare, Timothy Bartel, Theodore Besmann, Marius Stan, Paul Van Uffelen
    • Energy Environ. Sci., 3, 1406 (2010).
    • Link to Energy Environ. Sci. (subscription needed)
  • Calculating Hugoniots For Molecular Crystals From First Principles
  • The subsystem functional scheme: The Armiento-Mattsson 2005 (AM05) functional and beyond
  • Quantifying the anomalous self-diffusion in molybdenum with first-principles simulations
  • Implementing and testing the AM05 spin density functional
  • The AM05 density functional applied to the water molecule, dimer, and bulk liquid
  • Comment on "Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces"
  • Electronic surface error in the Si interstitial formation energy
  • The AM05 density functional applied to solids
    • Ann E. Mattsson, Rickard Armiento, Joachim Paier, Georg Kresse, John M. Wills, and Thomas R. Mattsson
    • Journal of Chemical Physics 128, 084714 (2008).
    • Link to JCP (Free Access)
  • Nonequivalence of the generalized gradient approximations PBE and PW91
  • Functional designed to include surface effects in self-consistent density functional theory
  • Equation of state for a high-density glass
    • Ann E. Mattsson
    • Shock Compression of Condensed Matter-2003, pages 743-746 edited by M.D. Furnish, Y.M. Gupta, and J.W. Forbes (AIP CP706, 2004).
    • SAND2003-2769C
  • Alternative separation of exchange and correlation in density-functional theory
  • Subsystem functionals in density functional theory: investigating the exchange energy per particle
  • Calculating the vacancy formation energy in metals: Pt, Pd, and Mo
  • An energy functional for surfaces
    • Ann E. Mattsson and Walter Kohn
    • Journal of Chemical Physics 115, 3441 (2001). Copyright (2001) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
    • The following article appeared in Journal of Chemical Physics 115, 3441 (2001) and reprints may be found here.
  • Vacancies in Metals: From First-Principles Calculations to Experimental Data
    • Karin Carling, Göran Wahnström, Thomas R. Mattsson, Ann E. Mattsson, Nils Sandberg, and Göran Grimvall
    • Physical Review Letters 85,  3862 (2000).
    • Link to PRL (subscription needed)
  • Antiferromagnets and Luttinger Liquids: Two Strongly Correlated Systems
  • Two-Dimensional Antiferromagnetism: From Schwinger Bosons to Spin Waves
    • Ann Mattsson
    • Licentiate thesis, Göteborg 1994.

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